MMsINC Database Search


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MMsINC code: MMs00964788

Type: Neutral
Formula: C₁₅H₁₆N₂OS

SMILES:

s1cc(c2CCCCc12)C(=O)NCc1cccnc1

InChI:

InChI=1/C15H16N2OS/c18-15(17-9-11-4-3-7-16-8-11)13-10-19-14-6-2-1-5-12(13)14/h3-4,7-8,10H,1-2,5-6,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3098 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -2.78333	SlogP: 3.21824	Reactive groups: 0

Topological Properties
Globularity: 0.0494255	Sterimol/B1: 2.51238	Sterimol/B2: 3.9423	Sterimol/B3: 4.58651
Sterimol/B4: 4.72512	Sterimol/L: 16.387

Surface and Volume Properties
Accessible surface: 505.107	Positive charged surface: 336.35	Negative charged surface: 168.757	Volume: 261.5
Hydrophobic surface: 451.605	Hydrophilic surface: 53.502

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.